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Updated: Feb 25, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Rotationally resolved electronic spectroscopy of the rotamers of 1,3-dimethoxybenzene
Michael Schneider1, Martin Wilke, Marie-Luise Hebestreit
1Heinrich-Heine-Universität, Institut für Physikalische Chemie I, D-40225 Düsseldorf, Germany. mschmitt@uni-duesseldorf.de.
Abstract:
Conformational assignments in molecular beam experiments are often based on relative energies, although there are many other relevant parameters, such as conformer-dependent oscillator strengths, Franck-Condon factors, quantum yields and vibronic couplings. In the present contribution, we investigate the conformational landscape of 1,3-dimethoxybenzene using a combination of rotationally resolved electronic spectroscopy and high level ab initio calculations. The electronic origin of one of the three possible planar rotamers (rotamer (0,180) with both substituents pointing at each other) has not been found. Based on the calculated potential energy surface of 1,3-dimethoxybenzene in the electronic ground and lowest excited state, we show that this can be explained by a distorted non-planar geometry of rotamer (0,180) in the S1 state.
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